element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_187_jk_adjk Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.17633586 0.82366414 0. ] [0.50994763 0.49005237 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.49655183 0.50344817 0. ] [0.82982853 0.17017147 0.5 ]] spacegroup = 187 cell = [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]] ========================================= Step Time Energy fmax BFGS: 0 10:33:41 -86.199692 9.568152 BFGS: 1 10:33:41 -85.636410 7.337056 BFGS: 2 10:33:41 -86.313503 7.970004 BFGS: 3 10:33:42 -86.164195 18.936278 BFGS: 4 10:33:42 -85.482518 19.214426 BFGS: 5 10:33:42 -85.170161 8.369641 BFGS: 6 10:33:42 -86.461517 4.159859 BFGS: 7 10:33:42 -86.641314 12.260950 BFGS: 8 10:33:42 -86.828300 3.575676 BFGS: 9 10:33:42 -86.962104 2.741048 BFGS: 10 10:33:43 -86.726624 11.190096 BFGS: 11 10:33:43 -87.014243 1.738942 BFGS: 12 10:33:44 -87.030595 0.954621 BFGS: 13 10:33:44 -87.037396 0.665798 BFGS: 14 10:33:44 -87.039143 0.295648 BFGS: 15 10:33:45 -87.040811 0.158633 BFGS: 16 10:33:45 -87.042110 0.237152 BFGS: 17 10:33:45 -87.042921 0.159240 BFGS: 18 10:33:46 -87.044923 0.165485 BFGS: 19 10:33:46 -87.049364 0.472870 BFGS: 20 10:33:46 -87.054355 0.696222 BFGS: 21 10:33:46 -87.059938 0.848058 BFGS: 22 10:33:47 -87.065946 0.962473 BFGS: 23 10:33:47 -87.072254 1.054746 BFGS: 24 10:33:47 -87.078784 1.132721 BFGS: 25 10:33:48 -87.085482 1.200655 BFGS: 26 10:33:48 -87.092312 1.261148 BFGS: 27 10:33:49 -87.099249 1.315834 BFGS: 28 10:33:49 -87.106274 1.365786 BFGS: 29 10:33:49 -87.113373 1.411730 BFGS: 30 10:33:50 -87.120534 1.454168 BFGS: 31 10:33:50 -87.127748 1.493457 BFGS: 32 10:33:51 -87.135006 1.529854 BFGS: 33 10:33:51 -87.142299 1.563547 BFGS: 34 10:33:51 -87.149620 1.594672 BFGS: 35 10:33:52 -87.156961 1.623331 BFGS: 36 10:33:53 -87.164314 1.649593 BFGS: 37 10:33:53 -87.171672 1.673508 BFGS: 38 10:33:54 -87.179026 1.695102 BFGS: 39 10:33:54 -87.186369 1.714388 BFGS: 40 10:33:54 -87.193692 1.731357 BFGS: 41 10:33:54 -87.200986 1.745987 BFGS: 42 10:33:54 -87.208243 1.758236 BFGS: 43 10:33:54 -87.215453 1.768045 BFGS: 44 10:33:54 -87.222607 1.775339 BFGS: 45 10:33:54 -87.229694 1.780023 BFGS: 46 10:33:55 -87.236705 1.781983 BFGS: 47 10:33:55 -87.243628 1.781080 BFGS: 48 10:33:55 -87.250453 1.777152 BFGS: 49 10:33:55 -87.257168 1.770007 BFGS: 50 10:33:55 -87.263761 1.759432 BFGS: 51 10:33:55 -87.270219 1.745176 BFGS: 52 10:33:55 -87.276531 1.726956 BFGS: 53 10:33:55 -87.282683 1.704456 BFGS: 54 10:33:55 -87.288660 1.677337 BFGS: 55 10:33:55 -87.294446 1.645185 BFGS: 56 10:33:55 -87.300026 1.607482 BFGS: 57 10:33:55 -87.305381 1.563574 BFGS: 58 10:33:55 -87.310495 1.512629 BFGS: 59 10:33:55 -87.315347 1.453579 BFGS: 60 10:33:55 -87.319919 1.385055 BFGS: 61 10:33:55 -87.324187 1.305654 BFGS: 62 10:33:55 -87.328125 1.212960 BFGS: 63 10:33:55 -87.331706 1.103756 BFGS: 64 10:33:55 -87.334894 0.972496 BFGS: 65 10:33:56 -87.337652 0.808476 BFGS: 66 10:33:56 -87.339928 0.583424 BFGS: 67 10:33:56 -87.341234 0.353983 BFGS: 68 10:33:56 -87.342096 0.178893 BFGS: 69 10:33:56 -87.342865 0.011203 BFGS: 70 10:33:56 -87.342976 0.031315 BFGS: 71 10:33:56 -87.342971 0.009777 BFGS: 72 10:33:56 -87.342970 0.001213 BFGS: 73 10:33:56 -87.342970 0.000068 BFGS: 74 10:33:56 -87.342970 0.000004 BFGS: 75 10:33:56 -87.342970 0.000000 BFGS: 76 10:33:56 -87.342970 0.000000 BFGS: 77 10:33:57 -87.342970 0.000000 BFGS: 78 10:33:57 -87.342970 0.000000 BFGS: 79 10:33:57 -87.342970 0.000000 BFGS: 80 10:33:57 -87.342970 0.000000 Minimization converged after 80 steps. Maximum force component: 3.5316829379876716e-09 eV/Angstrom Maximum stress component: 7.926813427981696e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.71407744e-01 8.28592256e-01 3.31703291e-34] [1.71407744e-01 3.42815489e-01 7.13499607e-34] [6.57184511e-01 8.28592256e-01 0.00000000e+00] [5.04796871e-01 4.95203129e-01 5.00000000e-01] [5.04796871e-01 9.59374256e-03 5.00000000e-01] [9.90406257e-01 4.95203129e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [4.92528349e-01 5.07471651e-01 0.00000000e+00] [4.92528349e-01 9.85056697e-01 0.00000000e+00] [1.49433028e-02 5.07471651e-01 1.21600099e-35] [8.25895368e-01 1.74104632e-01 5.00000000e-01] [8.25895368e-01 6.51790736e-01 5.00000000e-01] [3.48209264e-01 1.74104632e-01 5.00000000e-01]] cellpar = Cell([[4.7997544630357325, 8.171508159146482e-18, -5.304960634464339e-36], [-2.3998772315178662, 4.156709296916683, -5.908954314944994e-36], [1.0318293645733045e-35, 5.655297943614689e-35, 6.24182071588407]]) forces = [[ 1.31762170e-09 -7.60729245e-10 1.10538319e-46] [ 2.76015679e-25 1.52145849e-09 -3.13369699e-45] [-1.31762170e-09 -7.60729245e-10 1.60284126e-33] [-1.25798820e-09 7.26299827e-10 -2.56454601e-32] [-1.46268561e-26 -1.45259965e-09 2.56454601e-32] [ 1.25798820e-09 7.26299827e-10 -2.56454601e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.30095244e-09 -7.51105240e-10 1.09139896e-46] [-2.18077543e-26 1.50221048e-09 -3.09405251e-45] [-1.30095244e-09 -7.51105240e-10 2.98491261e-45] [ 3.05852714e-09 -1.76584147e-09 3.84681902e-32] [-2.01879563e-25 3.53168294e-09 -7.27408882e-45] [-3.05852714e-09 -1.76584147e-09 7.01750193e-45]] stress = [-7.92681343e-11 -7.92681343e-11 -5.32748475e-12 4.94866760e-35 8.57134372e-35 -1.19200733e-26] energy per atom = -6.134931328476183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0